TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 468.446 | Formula: C19H16N8O5S
H donors: 3 H acceptors: 8 LogP: 0.79 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCn1cc2c(n1)nc(n1c2nc(n1)c1ccco1)NC(=O)Nc1ccc(cc1)S(=O)(=O)O
InChi: 1S/C19H16N8O5S/c1-2-26-10-13-15(24-26)22-18(27-17(13)21-16(25-27)14-4-3-9-32-14)23-19(28)20-11-5-7-12(8-6-11)33(29,30)31/h3-10H,2H2,1H3,(H,29,30,31)(H2,20,22,23,24,28)
InChiKey: JZZSDHBUYACBNN-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adenosine A2a receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A1 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2b receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A3 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %
Brugia malayi	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	ABC transporter, putative	0.0028	0.0988	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0895	0.0895
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0028	0.0988	0.5
Echinococcus granulosus	multidrug resistance associated protein 4	0.0022	0.0565	0.175
Entamoeba histolytica	hypothetical protein	0.0028	0.0988	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0988	0.0988
Brugia malayi	TAR-binding protein	0.0063	0.3227	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0863	0.0863
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0028	0.0988	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0895	0.2561
Echinococcus granulosus	tar DNA binding protein	0.0063	0.3227	1
Schistosoma mansoni	multidrug resistance protein	0.0028	0.0988	0.0399
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0028	0.0988	0.5
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Entamoeba histolytica	multidrug resistance protein, putative	0.0028	0.0988	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3227	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.107	0.107
Brugia malayi	ABC transporter transmembrane region family protein	0.0028	0.0988	0.2857
Onchocerca volvulus		0.0027	0.0895	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0028	0.0988	0.5
Loa Loa (eye worm)	RNA binding protein	0.0063	0.3227	0.3227
Trypanosoma brucei	multidrug resistance protein E	0.0028	0.0988	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3227	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0028	0.0988	1
Leishmania major	p-glycoprotein e	0.0028	0.0988	0.5
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0022	0.0579	0.0579
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0028	0.0988	0.306
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.3227	0.3227
Onchocerca volvulus		0.0027	0.0895	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0028	0.0988	0.5
Echinococcus granulosus	intermediate filament protein	0.0027	0.0895	0.2772
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0028	0.0988	0.5
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0028	0.0988	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.0028	0.0988	1
Toxoplasma gondii	hypothetical protein	0.0167	1	1
Echinococcus multilocularis	lamin	0.0027	0.0895	0.2772
Echinococcus granulosus	multidrug resistance associated protein 1	0.0028	0.0988	0.306
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.3227	1
Schistosoma mansoni	multidrug resistance protein	0.0028	0.0988	0.0399
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0028	0.0988	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0092	0.0092
Giardia lamblia	ABC transporter, putative	0.0028	0.0988	1
Brugia malayi	multidrug resistance related protein 1	0.0028	0.0988	0.2857
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0895	0.0895
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.3227	0.3227
Echinococcus granulosus	lamin dm0	0.0027	0.0895	0.2772
Schistosoma mansoni	multidrug resistance protein	0.0028	0.0988	0.0399
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.3227	1
Leishmania major	pentamidine resistance protein 1	0.0028	0.0988	0.5
Echinococcus granulosus	multidrug resistance associated protein 7	0.0028	0.0988	0.306
Leishmania major	ABC-thiol transporter	0.0028	0.0988	0.5
Brugia malayi	intermediate filament protein	0.0027	0.0895	0.2561
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0028	0.0988	0.5
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0167	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0028	0.0988	0.5
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0022	0.0565	0.175
Giardia lamblia	MRP-like ABC transporter	0.0028	0.0988	1
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3227	1
Brugia malayi	RNA binding protein	0.0063	0.3227	1
Trypanosoma brucei	p-glycoprotein	0.0028	0.0988	0.5
Echinococcus multilocularis	lamin dm0	0.0027	0.0895	0.2772
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0028	0.0988	0.0988
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0028	0.0988	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.0028	0.0988	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0028	0.0988	1
Echinococcus multilocularis	musashi	0.0027	0.0895	0.2772
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3227	1
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0028	0.0988	0.306
Echinococcus granulosus	lamin	0.0027	0.0895	0.2772
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0895	0.0895
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0973	0.0973
Brugia malayi	Cytochrome P450 family protein	0.0029	0.107	0.3119
Schistosoma mansoni	multidrug resistance protein	0.0028	0.0988	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0988	0.0988
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3227	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 40 nM	Displacement of [3H]-MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 31-50	ChEMBL.	11831890
Ki (binding)	= 40 nM	Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	16821770
Ki (binding)	= 40 nM	Displacement of [3H]-MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 31-50	ChEMBL.	11831890
Ki (binding)	= 40 nM	Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	16821770
Ki (binding)	= 40 nM	Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	19501513
Ki (functional)	= 40 nM	Antagonist activity at human adenosine A3 receptor	ChEMBL.	21511471
Ki (binding)	= 249 nM	Displacement of [3H]-SCH-58,261 from human Adenosine A2A receptor expressed in HEK-293 cells; range 199-311	ChEMBL.	11831890
Ki (binding)	= 249 nM	Displacement of [3H]-SCH-58,261 from human Adenosine A2A receptor expressed in HEK-293 cells; range 199-311	ChEMBL.	11831890
Ki (binding)	= 249 nM	Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	19501513
Ki (binding)	> 10000 nM	Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells	ChEMBL.	11831890
Ki (binding)	> 10000 nM	Displacement of [3H]-DPCPX binding at human Adenosine A2B receptor expressed in HEK-293 cells	ChEMBL.	11831890
Ki (binding)	> 10000 nM	Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells	ChEMBL.	11831890
Ki (binding)	> 10000 nM	Displacement of [3H]-DPCPX binding at human Adenosine A2B receptor expressed in HEK-293 cells	ChEMBL.	11831890
pKi (binding)	= -2.4 nM	Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	19501513
pKi (binding)	= -1.6 nM	Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	19501513
Ratio (binding)	= 6	Selectivity ratio of the compound (h2A/hA3)	ChEMBL.	11831890
Ratio (binding)	> 250	Selectivity ratio of the compound (hA1/hA3)	ChEMBL.	11831890
Ratio (binding)	> 250	Selectivity ratio of the compound (h2B/hA3)	ChEMBL.	11831890

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL164867
PubChem: 11762418

Bibliographic References

4 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 282827